CID 44130810

Ethyl 2-(4-(2-oxo-2h-chromen-4-yloxy)-6-(3-otolylureido)-1,3,5-triazin-2-ylamino)acetate

Structural Information

Molecular Formula
C24H22N6O6
SMILES
CCOC(=O)CNC1=NC(=NC(=N1)OC2=CC(=O)OC3=CC=CC=C32)NC(=O)NC4=CC=CC=C4C
InChI
InChI=1S/C24H22N6O6/c1-3-34-20(32)13-25-21-27-22(28-23(33)26-16-10-6-4-8-14(16)2)30-24(29-21)36-18-12-19(31)35-17-11-7-5-9-15(17)18/h4-12H,3,13H2,1-2H3,(H3,25,26,27,28,29,30,33)
InChIKey
KCICDCLPRUMGDY-UHFFFAOYSA-N
Compound name
ethyl 2-[[4-[(2-methylphenyl)carbamoylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

490.1601 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.16738 215.6
[M+Na]+ 513.14932 221.0
[M-H]- 489.15282 223.3
[M+NH4]+ 508.19392 216.4
[M+K]+ 529.12326 218.2
[M+H-H2O]+ 473.15736 201.7
[M+HCOO]- 535.15830 234.6
[M+CH3COO]- 549.17395 246.6
[M+Na-2H]- 511.13477 221.4
[M]+ 490.15955 220.6
[M]- 490.16065 220.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.